(4S,6R)-2-amino-4-[5-[[3-[(2S)-but-3-yn-2-yl]oxy-1,7-naphthyridin-8-yl]amino]-2,3-difluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carbonitrile

C25H22F2N6OS — CID 130434939

IUPAC(4S,6R)-2-amino-4-[5-[[3-[(2S)-but-3-yn-2-yl]oxy-1,7-naphthyridin-8-yl]amino]-2,3-difluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carbonitrile
SMILESC#C[C@H](C)Oc1cnc2c(Nc3cc(F)c(F)c([C@]4(C)C[C@](C)(C#N)SC(N)=N4)c3)nccc2c1
InChIInChI=1S/C25H22F2N6OS/c1-5-14(2)34-17-8-15-6-7-30-22(21(15)31-11-17)32-16-9-18(20(27)19(26)10-16)25(4)12-24(3,13-28)35-23(29)33-25/h1,6-11,14H,12H2,2-4H3,(H2,29,33)(H,30,32)/t14-,24+,25-/m0/s1
InChIKeyQWOMMNUTTRKAAO-CJKSILLISA-N
MW492.56 g/mol
LogP5.00
Rot. Bonds5

About (4S,6R)-2-amino-4-[5-[[3-[(2S)-but-3-yn-2-yl]oxy-1,7-naphthyridin-8-yl]amino]-2,3-difluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carbonitrile

(4S,6R)-2-amino-4-[5-[[3-[(2S)-but-3-yn-2-yl]oxy-1,7-naphthyridin-8-yl]amino]-2,3-difluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carbonitrile (PubChem CID 130434939) has the molecular formula C25H22F2N6OS and a molecular weight of 492.56 g/mol. Its IUPAC name is (4S,6R)-2-amino-4-[5-[[3-[(2S)-but-3-yn-2-yl]oxy-1,7-naphthyridin-8-yl]amino]-2,3-difluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carbonitrile.

Molecular Properties

Compound Name(4S,6R)-2-amino-4-[5-[[3-[(2S)-but-3-yn-2-yl]oxy-1,7-naphthyridin-8-yl]amino]-2,3-difluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carbonitrile
PubChem CID130434939
Molecular FormulaC25H22F2N6OS
Molecular Weight492.56 g/mol
Exact Mass492.15
IUPAC Name(4S,6R)-2-amino-4-[5-[[3-[(2S)-but-3-yn-2-yl]oxy-1,7-naphthyridin-8-yl]amino]-2,3-difluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carbonitrile
SMILESC#C[C@H](C)Oc1cnc2c(Nc3cc(F)c(F)c([C@]4(C)C[C@](C)(C#N)SC(N)=N4)c3)nccc2c1
InChIInChI=1S/C25H22F2N6OS/c1-5-14(2)34-17-8-15-6-7-30-22(21(15)31-11-17)32-16-9-18(20(27)19(26)10-16)25(4)12-24(3,13-28)35-23(29)33-25/h1,6-11,14H,12H2,2-4H3,(H2,29,33)(H,30,32)/t14-,24+,25-/m0/s1
InChIKeyQWOMMNUTTRKAAO-CJKSILLISA-N
XLogP5.00
TPSA109.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.56
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4S,6R)-2-amino-4-[5-[[3-[(2S)-but-3-yn-2-yl]oxy-1,7-naphthyridin-8-yl]amino]-2,3-difluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6R)-2-amino-4-[5-[[3-[(2S)-but-3-yn-2-yl]oxy-1,7-naphthyridin-8-yl]amino]-2,3-difluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carbonitrile?
The IUPAC name of (4S,6R)-2-amino-4-[5-[[3-[(2S)-but-3-yn-2-yl]oxy-1,7-naphthyridin-8-yl]amino]-2,3-difluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carbonitrile (CID 130434939) is (4S,6R)-2-amino-4-[5-[[3-[(2S)-but-3-yn-2-yl]oxy-1,7-naphthyridin-8-yl]amino]-2,3-difluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carbonitrile.
What is the SMILES notation for (4S,6R)-2-amino-4-[5-[[3-[(2S)-but-3-yn-2-yl]oxy-1,7-naphthyridin-8-yl]amino]-2,3-difluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carbonitrile?
The canonical SMILES for (4S,6R)-2-amino-4-[5-[[3-[(2S)-but-3-yn-2-yl]oxy-1,7-naphthyridin-8-yl]amino]-2,3-difluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carbonitrile is C#C[C@H](C)Oc1cnc2c(Nc3cc(F)c(F)c([C@]4(C)C[C@](C)(C#N)SC(N)=N4)c3)nccc2c1.
What is the InChIKey of (4S,6R)-2-amino-4-[5-[[3-[(2S)-but-3-yn-2-yl]oxy-1,7-naphthyridin-8-yl]amino]-2,3-difluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carbonitrile?
The InChIKey is QWOMMNUTTRKAAO-CJKSILLISA-N. The full InChI is InChI=1S/C25H22F2N6OS/c1-5-14(2)34-17-8-15-6-7-30-22(21(15)31-11-17)32-16-9-18(20(27)19(26)10-16)25(4)12-24(3,13-28)35-23(29)33-25/h1,6-11,14H,12H2,2-4H3,(H2,29,33)(H,30,32)/t14-,24+,25-/m0/s1.
What are the key properties of (4S,6R)-2-amino-4-[5-[[3-[(2S)-but-3-yn-2-yl]oxy-1,7-naphthyridin-8-yl]amino]-2,3-difluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carbonitrile?
(4S,6R)-2-amino-4-[5-[[3-[(2S)-but-3-yn-2-yl]oxy-1,7-naphthyridin-8-yl]amino]-2,3-difluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carbonitrile has a molecular weight of 492.56 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-2-amino-4-[5-[[3-[(2S)-but-3-yn-2-yl]oxy-1,7-naphthyridin-8-yl]amino]-2,3-difluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carbonitrile is sourced from PubChem (CID 130434939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).